(9aR)-8-(4-methoxybenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 371058
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H19N3O4/c1-17-10-14(20)19-8-7-18(9-13(19)16(17)22)15(21)11-3-5-12(23-2)6-4-11/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1
• InChIKey: HZLMLQPZQQTGSV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-8-(4-methoxybenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-8-(4-methoxybenzoyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-8-(4-methoxybenzoyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.39333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7807411
• LogD (pH = 7.4): -0.780741
• Log P: -0.780741
• 摩尔折射率: 82.6007 cm^3
• 极化性: 31.448172 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: 1.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1